PubChemLite - Schembl8563443 (C12H21N5O7)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)NN

InChI

InChI=1S/C12H21N5O7/c1-4(19)15-8-5(16-12(13)17-14)2-7(11(22)23)24-10(8)9(21)6(20)3-18/h2,5-6,8-10,18,20-21H,3,14H2,1H3,(H,15,19)(H,22,23)(H3,13,16,17)/t5-,6+,8+,9+,10+/m0/s1

InChIKey

NQGINSJQPOIRSM-UFGQHTETSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-[[amino(hydrazinyl)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	348.15138	179.1
[M+Na]+	370.13332	179.2
[M-H]-	346.13682	177.9
[M+NH4]+	365.17792	186.1
[M+K]+	386.10726	181.1
[M+H-H2O]+	330.14136	170.5
[M+HCOO]-	392.14230	194.9
[M+CH3COO]-	406.15795	221.6
[M+Na-2H]-	368.11877	175.1
[M]+	347.14355	172.1
[M]-	347.14465	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.15138

179.1

[M+Na]+

370.13332

179.2

[M-H]-

346.13682

177.9

[M+NH4]+

365.17792

186.1

[M+K]+

386.10726

181.1

[M+H-H2O]+

330.14136

170.5

[M+HCOO]-

392.14230

194.9

[M+CH3COO]-

406.15795

221.6

[M+Na-2H]-

368.11877

175.1

[M]+

347.14355

172.1

[M]-

347.14465

172.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl8563443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe